N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid

C36H38F6N2O4 — CID 87915725

IUPACN-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(C)c(OCCc2ccc(C3=C(C(=O)N(Cc4cccc(C(F)(F)F)c4)C4CC4)CNCC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H37F3N2O2.C2HF3O2/c1-22-17-23(2)24(3)32(18-22)41-16-14-25-7-9-27(10-8-25)30-13-15-38-20-31(30)33(40)39(29-11-12-29)21-26-5-4-6-28(19-26)34(35,36)37;3-2(4,5)1(6)7/h4-10,17-19,29,38H,11-16,20-21H2,1-3H3;(H,6,7)
InChIKeyNMBPTCLTFHMIBD-UHFFFAOYSA-N
MW676.70 g/mol
LogP7.82
Rot. Bonds9

About N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid

N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87915725) has the molecular formula C36H38F6N2O4 and a molecular weight of 676.70 g/mol. Its IUPAC name is N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87915725
Molecular FormulaC36H38F6N2O4
Molecular Weight676.70 g/mol
Exact Mass676.27
IUPAC NameN-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(C)c(C)c(OCCc2ccc(C3=C(C(=O)N(Cc4cccc(C(F)(F)F)c4)C4CC4)CNCC3)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H37F3N2O2.C2HF3O2/c1-22-17-23(2)24(3)32(18-22)41-16-14-25-7-9-27(10-8-25)30-13-15-38-20-31(30)33(40)39(29-11-12-29)21-26-5-4-6-28(19-26)34(35,36)37;3-2(4,5)1(6)7/h4-10,17-19,29,38H,11-16,20-21H2,1-3H3;(H,6,7)
InChIKeyNMBPTCLTFHMIBD-UHFFFAOYSA-N
XLogP7.82
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.70
LogP ≤ 57.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 87915725) is N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid is Cc1cc(C)c(C)c(OCCc2ccc(C3=C(C(=O)N(Cc4cccc(C(F)(F)F)c4)C4CC4)CNCC3)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is NMBPTCLTFHMIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N2O2.C2HF3O2/c1-22-17-23(2)24(3)32(18-22)41-16-14-25-7-9-27(10-8-25)30-13-15-38-20-31(30)33(40)39(29-11-12-29)21-26-5-4-6-28(19-26)34(35,36)37;3-2(4,5)1(6)7/h4-10,17-19,29,38H,11-16,20-21H2,1-3H3;(H,6,7).
What are the key properties of N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid?
N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 676.70 g/mol, XLogP of 7.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[[3-(trifluoromethyl)phenyl]methyl]-4-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-1,2,3,6-tetrahydropyridine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87915725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).